Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2484481.cx1/Gau-28971.inp -scrdir=/tmp/pbs.2484481.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 28972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 17-Apr-2009 ****************************************** %chk=/work/alasoro/ONIOM/oniom_bicyclo_exc_1.chk %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------- #p oniom(b3lyp/6-31g(d):am1) pop=full geom=connectivity ------------------------------------------------------- 1/30=1,38=1,52=2,57=2/1; 2/17=6,18=5,40=1/2; 1/30=1,38=1,52=2,53=3172/20; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,24=3,35=1/1,2; 6/7=3/1; 1/52=2,53=2032/20; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5,94=2/2; 6/7=3,28=1/1; 1/30=1,52=2,53=1022/20; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,24=3,35=1/1,2; 6/7=3/1; 1/30=1,52=2,53=3014/20; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 17 13:04:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ------------------------------------------------------ essai oniom 3 --- > calcul des orbitale en vue du cass ------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C 0 -0.03509 1.01089 1.33042 L H 38 0. 0. H 0 0.36599 0.23539 0.71184 L H 0 -0.93573 0.66048 1.78973 L C 0 -0.32313 2.28569 0.48418 L H 0 -0.70253 3.04786 1.1323 L H 0 -1.04859 2.06031 -0.26935 L C 0 0.9839 2.79853 -0.20354 L H 0 1.33201 2.0518 -0.88628 L H 0 0.77291 3.70246 -0.73578 L C 0 2.09308 3.06007 0.85071 L H 0 2.2789 2.14116 1.36644 L H 0 1.77479 3.80638 1.54828 L C 0 3.41538 3.52457 0.15893 L H 0 3.29573 4.49196 -0.28237 L H 0 3.67095 2.8176 -0.6025 L C 0 4.54343 3.52888 1.22066 L H 0 5.49549 3.72718 0.77439 L H 0 4.36792 4.26017 1.98178 L C 0 4.45628 2.12745 1.79602 L H 0 3.4794 2.04699 2.22513 L H 0 4.57403 1.43414 0.98957 L C 0 5.46363 1.71415 2.88783 L H 0 5.10857 0.75807 3.2115 L H 0 6.45688 1.63119 2.49862 L C 0 5.52616 2.64649 4.12404 L H 0 5.83626 2.01648 4.9314 L H 0 6.2217 3.44978 3.99814 L C 0 4.17624 3.32193 4.39464 L H 31 0. 0. H 0 4.11433 3.56805 5.4341 L H 0 4.12313 4.21258 3.80404 L C 0 3.00369 2.48855 3.91428 H C 0 2.97279 1.09636 3.76187 H C 0 1.918 3.27291 3.54677 H C 0 1.93822 0.54866 2.96464 H H 0 3.71761 0.47206 4.20951 H C 0 0.91001 2.74244 2.78828 H H 0 1.88039 4.30175 3.83826 H C 0 0.97517 1.41885 2.3995 H H 0 1.8938 -0.50446 2.78061 H H 0 0.08602 3.35357 2.48421 H Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 12 1 12 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri Apr 17 13:04:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035089 1.010887 1.330420 2 1 0 0.365994 0.235394 0.711838 3 1 0 -0.935727 0.660481 1.789731 4 6 0 -0.323129 2.285691 0.484179 5 1 0 -0.702530 3.047859 1.132295 6 1 0 -1.048587 2.060305 -0.269354 7 6 0 0.983896 2.798525 -0.203538 8 1 0 1.332005 2.051805 -0.886275 9 1 0 0.772907 3.702462 -0.735781 10 6 0 2.093084 3.060075 0.850709 11 1 0 2.278899 2.141164 1.366436 12 1 0 1.774786 3.806383 1.548284 13 6 0 3.415381 3.524574 0.158930 14 1 0 3.295725 4.491963 -0.282365 15 1 0 3.670954 2.817601 -0.602497 16 6 0 4.543434 3.528876 1.220662 17 1 0 5.495493 3.727181 0.774388 18 1 0 4.367924 4.260174 1.981779 19 6 0 4.456281 2.127451 1.796023 20 1 0 3.479403 2.046995 2.225133 21 1 0 4.574031 1.434144 0.989574 22 6 0 5.463634 1.714145 2.887830 23 1 0 5.108574 0.758074 3.211499 24 1 0 6.456876 1.631187 2.498615 25 6 0 5.526159 2.646486 4.124035 26 1 0 5.836259 2.016484 4.931399 27 1 0 6.221698 3.449776 3.998138 28 6 0 4.176245 3.321927 4.394635 29 1 0 4.114326 3.568051 5.434101 30 1 0 4.123134 4.212585 3.804036 31 6 0 3.003688 2.488547 3.914278 32 6 0 2.972790 1.096362 3.761867 33 6 0 1.918003 3.272905 3.546773 34 6 0 1.938222 0.548655 2.964640 35 1 0 3.717611 0.472056 4.209510 36 6 0 0.910010 2.742444 2.788282 37 1 0 1.880394 4.301750 3.838260 38 6 0 0.975169 1.418853 2.399498 39 1 0 1.893799 -0.504464 2.780608 40 1 0 0.086018 3.353573 2.484210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.742708 0.000000 4 C 1.556989 2.174957 2.172798 0.000000 5 H 2.152669 3.037842 2.487203 1.070000 0.000000 6 H 2.165117 2.508800 2.492404 1.070000 1.749182 7 C 2.566517 2.790942 3.497042 1.563415 2.165791 8 H 2.804673 2.605090 3.773513 2.161554 3.034152 9 H 3.488068 3.779119 4.307121 2.167219 2.468831 10 C 2.993061 3.313751 3.976620 2.563611 2.809786 11 H 2.575532 2.778428 3.564466 2.751330 3.125034 12 H 3.337351 3.928906 4.159552 2.801084 2.624024 13 C 4.426822 4.519201 5.458450 3.951845 4.258155 14 H 5.080678 5.262142 6.072810 4.307126 4.480261 15 H 4.553585 4.395228 5.621159 4.173307 4.710614 16 C 5.226393 5.343868 6.210695 5.076549 5.268712 17 H 6.186660 6.205502 7.196955 6.001540 6.245404 18 H 5.510777 5.816102 6.412752 5.305409 5.282124 19 C 4.651441 4.635276 5.588004 4.958703 5.282141 20 H 3.771695 3.907080 4.648158 4.188931 4.436732 21 H 4.641046 4.384258 5.621053 4.996272 5.519650 22 C 5.758129 5.736513 6.577830 6.292124 6.548456 23 H 5.482667 5.386424 6.210034 6.267000 6.582943 24 H 6.625335 6.499204 7.489684 7.103154 7.425017 25 C 6.434823 6.639560 7.151864 6.898760 6.921573 26 H 6.960675 7.134478 7.587399 7.601862 7.632345 27 H 7.225807 7.444548 7.992869 7.519160 7.504634 28 C 5.697864 6.132511 6.324640 6.050605 5.875408 29 H 6.371572 6.888858 6.873022 6.770316 6.479061 30 H 5.801764 6.284571 6.501303 5.873979 5.637537 31 C 4.253700 4.721202 4.834720 4.782723 4.667795 32 C 3.868666 4.103575 4.399525 4.798002 4.922496 33 C 3.720687 4.435320 4.249204 3.921319 3.570370 34 C 2.603515 2.764986 3.106847 3.779377 4.071496 35 H 4.760489 4.850057 5.248275 5.787482 5.970064 36 C 2.452930 3.300435 2.956082 2.652950 2.331492 37 H 4.559399 5.348193 5.038437 4.491087 3.945375 38 C 1.526429 2.149387 2.144404 2.470917 2.659725 39 H 2.849551 2.676077 3.216388 4.239495 4.698602 40 H 2.614207 3.597600 2.962939 2.303887 1.594661 6 7 8 9 10 6 H 0.000000 7 C 2.163397 0.000000 8 H 2.459244 1.070000 0.000000 9 H 2.496412 1.070000 1.749259 0.000000 10 C 3.481979 1.552464 2.147781 2.161592 0.000000 11 H 3.708707 2.138685 2.445261 3.020758 1.070000 12 H 3.784710 2.170291 3.033427 2.496300 1.070000 13 C 4.717470 2.563328 2.757165 2.795500 1.562942 14 H 4.978572 2.866793 3.189871 2.682072 2.186437 15 H 4.791508 2.716581 2.477429 3.033055 2.158767 16 C 5.970557 3.902828 4.115118 4.251432 2.522073 17 H 6.833217 4.708848 4.785323 4.958230 3.468031 18 H 6.264632 4.285286 4.724345 4.540960 2.809707 19 C 5.879954 4.062763 4.118440 4.738980 2.710739 20 H 5.169655 3.562414 3.780503 4.339666 2.199376 21 H 5.795758 4.021706 3.796189 4.750859 2.969517 22 C 7.245458 5.549819 5.606090 6.251950 4.161970 23 H 7.191855 5.730522 5.720836 6.561132 4.468301 24 H 8.011103 6.214324 6.156192 6.859956 4.878524 25 C 7.929235 6.275600 6.561081 6.879411 4.761483 26 H 8.628491 7.108065 7.357641 7.784406 5.634933 27 H 8.543955 6.746316 7.051306 7.222407 5.206115 28 C 7.116414 5.622120 6.131144 6.168362 4.119167 29 H 7.839539 6.494208 7.070181 7.017877 5.034972 30 H 6.926147 5.283468 5.870127 5.665173 3.764508 31 C 5.840128 4.596961 5.102017 5.298398 3.246737 32 C 5.775067 4.751578 5.020983 5.644473 3.620068 33 C 4.983360 3.893896 4.635342 4.453766 2.710113 34 C 4.654549 4.001250 4.178098 4.999757 3.286323 35 H 6.730483 5.688642 5.844121 6.600205 4.540757 36 C 3.694666 2.993258 3.762636 3.655058 2.292323 37 H 5.520462 4.404489 5.261579 4.744210 3.242292 38 C 3.410252 2.946077 3.365154 3.884038 2.518351 39 H 4.953579 4.543433 4.505125 5.596393 4.058345 40 H 3.246842 2.887603 3.821944 3.310873 2.604377 11 12 13 14 15 11 H 0.000000 12 H 1.749329 0.000000 13 C 2.159510 2.168242 0.000000 14 H 3.046102 2.476803 1.070000 0.000000 15 H 2.504412 3.032986 1.070000 1.745500 0.000000 16 C 2.659909 2.801742 1.549128 2.177936 2.142672 17 H 3.634893 3.801164 2.178693 2.557459 2.460100 18 H 3.038565 2.667997 2.184313 2.515887 3.040603 19 C 2.219398 3.173421 2.390711 3.355220 2.616475 20 H 1.478999 2.541513 2.540971 3.507015 2.937008 21 H 2.430953 3.711529 2.530284 3.549951 2.294383 22 C 3.555211 4.447409 3.862627 4.739856 4.075991 23 H 3.650241 4.813794 4.454055 5.425443 4.566724 24 H 4.358600 5.249436 4.278987 5.090262 4.334263 25 C 4.290035 4.696025 4.576951 5.272284 5.080470 26 H 5.037789 5.580750 5.559806 6.306001 5.996194 27 H 4.917721 5.089595 4.756104 5.288684 5.298281 28 C 3.763524 3.755452 4.308268 4.900880 5.047870 29 H 4.685157 4.542007 5.321451 5.848222 6.099202 30 H 3.692409 3.281487 3.776383 4.178676 4.644134 31 C 2.671609 2.974024 3.917331 4.659482 4.577639 32 C 2.703920 3.698564 4.367294 5.290577 4.743181 33 C 2.482932 2.073419 3.712541 4.248119 4.527315 34 C 2.281754 3.556061 4.348575 5.285408 4.568910 35 H 3.597066 4.687689 5.080985 6.042730 5.353426 36 C 2.063260 1.848621 3.715118 4.263957 4.373310 37 H 3.307091 2.345321 4.061731 4.361066 5.012896 38 C 1.813467 2.657866 3.925410 4.692694 4.270331 39 H 3.024489 4.485107 5.041979 6.025901 5.063575 40 H 2.743735 1.983162 4.064582 4.387720 4.760965 16 17 18 19 20 16 C 0.000000 17 H 1.070001 0.000000 18 H 1.070000 1.735882 0.000000 19 C 1.517441 2.163986 2.142620 0.000000 20 H 2.082569 2.998717 2.397259 1.070000 0.000000 21 H 2.107662 2.480608 3.002232 1.070000 1.760796 22 C 2.630488 2.918898 2.916123 1.541955 2.118284 23 H 3.458346 3.860675 3.784901 2.074669 2.299659 24 H 2.982557 2.879307 3.397413 2.177681 3.018780 25 C 3.189661 3.519798 2.921431 2.614130 2.855596 26 H 4.210498 4.508142 3.986278 3.427424 3.588813 27 H 3.246105 3.316156 2.856383 3.116817 3.554085 28 C 3.201837 3.874382 2.595943 2.873670 2.611088 29 H 4.235415 4.862702 3.530138 3.927833 3.607522 30 H 2.705168 3.361213 1.839241 2.913913 2.756285 31 C 3.272410 4.195499 2.955394 2.593727 1.809553 32 C 3.852502 4.712777 3.889064 2.669912 1.876676 33 C 3.516988 4.548727 3.070182 3.289384 2.384860 34 C 4.325541 5.249229 4.543659 3.193569 2.273133 35 H 4.354233 5.055370 4.442469 3.018424 2.544588 36 C 4.034560 5.104129 3.861492 3.733475 2.720766 37 H 3.813258 4.773508 3.104200 3.941256 3.200458 38 C 4.309799 5.329417 4.445040 3.603392 2.587693 39 H 5.071669 5.907955 5.427817 3.802985 3.054936 40 H 4.636361 5.685551 4.405574 4.590880 3.645453 21 22 23 24 25 21 H 0.000000 22 C 2.114987 0.000000 23 H 2.383224 1.070000 0.000000 24 H 2.420978 1.070000 1.757398 0.000000 25 C 3.493017 1.549636 2.138504 2.130506 0.000000 26 H 4.179752 2.099150 2.251927 2.540090 1.070001 27 H 3.978572 2.195418 3.017135 2.368785 1.070000 28 C 3.913617 2.552018 2.973616 3.413909 1.533529 29 H 4.951637 3.426528 3.718126 4.225643 2.135141 30 H 3.980482 2.979694 3.640857 3.716731 2.126863 31 C 3.483050 2.775721 2.814068 3.829318 2.536100 32 C 3.219267 2.711070 2.231349 3.744422 3.008944 33 C 4.120048 3.928796 4.076337 4.939154 3.707347 34 C 3.410640 3.713865 3.186837 4.669827 4.314903 35 H 3.468005 2.517582 1.735687 3.431373 2.829540 36 C 4.286263 4.669347 4.663129 5.664497 4.806483 37 H 4.857351 4.520910 4.834420 5.465413 4.014121 38 C 3.865220 4.524598 4.263920 5.486713 5.019225 39 H 3.761602 4.204455 3.480581 5.046008 4.992727 40 H 5.104939 5.636434 5.700143 6.599595 5.725743 26 27 28 29 30 26 H 0.000000 27 H 1.753244 0.000000 28 C 2.178978 2.087447 0.000000 29 H 2.371734 2.552841 1.070000 0.000000 30 H 3.004764 2.241322 1.070000 1.752887 0.000000 31 C 3.046447 3.359551 1.516626 2.169956 2.058548 32 C 3.227055 4.018679 2.608034 3.195108 3.322035 33 C 4.341487 4.330913 2.412660 2.910834 2.410765 34 C 4.606230 5.275679 3.839879 4.466589 4.347736 35 H 2.719384 3.896402 2.892470 3.352938 3.784232 36 C 5.421061 5.493460 3.685710 4.236700 3.676579 37 H 4.697474 4.427001 2.557448 2.841738 2.244773 38 C 5.513427 5.848621 4.224825 4.866433 4.437043 39 H 5.150153 5.987412 4.738767 5.343888 5.316756 40 H 6.390760 6.320427 4.514497 4.997512 4.333376 31 32 33 34 35 31 C 0.000000 32 C 1.400844 0.000000 33 C 1.388881 2.428205 0.000000 34 C 2.408363 1.416293 2.785826 0.000000 35 H 2.159417 1.070000 3.394490 2.172969 0.000000 36 C 2.390778 2.812919 1.368484 2.429204 3.880357 37 H 2.134309 3.387282 1.070001 3.853865 4.263772 38 C 2.748398 2.439373 2.375434 1.415663 3.419584 39 H 3.387503 2.165580 3.854363 1.070000 2.514288 40 H 3.362464 3.880833 2.119367 3.395444 4.946541 36 37 38 39 40 36 C 0.000000 37 H 2.115546 0.000000 38 C 1.381047 3.346724 0.000000 39 H 3.392685 4.921230 2.165242 0.000000 40 H 1.070001 2.439729 2.130940 4.270875 0.000000 Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881138 -1.063126 -0.724132 2 1 0 -2.908802 -0.775855 -1.754477 3 1 0 -3.454360 -1.957420 -0.595469 4 6 0 -3.451212 0.075271 0.172129 5 1 0 -3.391126 -0.232384 1.195182 6 1 0 -4.472347 0.260401 -0.088471 7 6 0 -2.629613 1.391656 -0.018590 8 1 0 -2.732779 1.720704 -1.031499 9 1 0 -3.005610 2.143040 0.643942 10 6 0 -1.124175 1.146390 0.270622 11 1 0 -0.779353 0.390555 -0.403701 12 1 0 -0.987923 0.817834 1.279773 13 6 0 -0.295360 2.449684 0.031296 14 1 0 -0.541939 3.197203 0.756082 15 1 0 -0.514507 2.820691 -0.948105 16 6 0 1.209343 2.086244 0.091111 17 1 0 1.821127 2.920534 -0.181987 18 1 0 1.499238 1.759850 1.068008 19 6 0 1.310149 0.945934 -0.904960 20 1 0 0.677877 0.169855 -0.527026 21 1 0 0.950822 1.301710 -1.847938 22 6 0 2.692349 0.314233 -1.165923 23 1 0 2.472012 -0.531733 -1.782928 24 1 0 3.345565 0.989558 -1.677923 25 6 0 3.441915 -0.191816 0.092424 26 1 0 4.063449 -0.989674 -0.256888 27 1 0 4.042405 0.568502 0.546548 28 6 0 2.469784 -0.644819 1.188536 29 1 0 2.958111 -1.368634 1.807025 30 1 0 2.199372 0.211120 1.770898 31 6 0 1.151770 -1.141605 0.626221 32 6 0 0.936426 -1.685060 -0.646825 33 6 0 0.095625 -0.935608 1.504350 34 6 0 -0.398802 -1.743687 -1.115454 35 1 0 1.752183 -2.019587 -1.253071 36 6 0 -1.195884 -1.005529 1.057290 37 1 0 0.292503 -0.698830 2.529083 38 6 0 -1.441641 -1.292434 -0.271086 39 1 0 -0.614333 -2.109688 -2.097539 40 1 0 -2.008806 -0.822118 1.728423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9327737 0.4756191 0.3933840 Leave Link 202 at Fri Apr 17 13:04:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l120.exe) ONIOM: Cut between C /H 1 and C 38 factor= 0.723886 0.723886 ONIOM: Cut between C /H 28 and C 31 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri Apr 17 13:04:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: VSTO-3G (5D, 7F) There are 88 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 88 basis functions, 264 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.2331219521 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Apr 17 13:04:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Apr 17 13:04:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l402.exe) RHF-AM1 calculation of energy. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 44 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.692D+00 DiagD=T ESCF= 20.592120 Diff= 0.163D+02 RMSDP= 0.151D+00. It= 2 PL= 0.548D-01 DiagD=T ESCF= 5.133351 Diff=-0.155D+02 RMSDP= 0.406D-02. It= 3 PL= 0.146D-01 DiagD=F ESCF= 4.048277 Diff=-0.109D+01 RMSDP= 0.177D-02. It= 4 PL= 0.229D-02 DiagD=F ESCF= 3.901844 Diff=-0.146D+00 RMSDP= 0.180D-03. It= 5 PL= 0.118D-02 DiagD=F ESCF= 3.940515 Diff= 0.387D-01 RMSDP= 0.840D-04. It= 6 PL= 0.708D-03 DiagD=F ESCF= 3.940203 Diff=-0.312D-03 RMSDP= 0.865D-04. It= 7 PL= 0.187D-03 DiagD=F ESCF= 3.939991 Diff=-0.212D-03 RMSDP= 0.746D-05. It= 8 PL= 0.120D-03 DiagD=F ESCF= 3.940099 Diff= 0.107D-03 RMSDP= 0.437D-05. It= 9 PL= 0.794D-04 DiagD=F ESCF= 3.940098 Diff=-0.661D-06 RMSDP= 0.769D-05. It= 10 PL= 0.730D-05 DiagD=F ESCF= 3.940097 Diff=-0.120D-05 RMSDP= 0.489D-06. It= 11 PL= 0.402D-05 DiagD=F ESCF= 3.940097 Diff= 0.758D-06 RMSDP= 0.224D-06. It= 12 PL= 0.257D-05 DiagD=F ESCF= 3.940097 Diff=-0.218D-08 RMSDP= 0.262D-06. It= 13 PL= 0.619D-06 DiagD=F ESCF= 3.940097 Diff=-0.167D-08 RMSDP= 0.374D-07. Energy= 0.144798750326 NIter= 14. Dipole moment= -0.086740 -0.027370 0.042538 Leave Link 402 at Fri Apr 17 13:05:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56023 -1.40352 -1.34883 -1.25444 -1.20846 Alpha occ. eigenvalues -- -1.14795 -1.08342 -1.07280 -0.92964 -0.92576 Alpha occ. eigenvalues -- -0.86872 -0.81794 -0.80571 -0.76513 -0.75151 Alpha occ. eigenvalues -- -0.63345 -0.61797 -0.61409 -0.59846 -0.58521 Alpha occ. eigenvalues -- -0.56744 -0.55670 -0.54005 -0.53290 -0.52478 Alpha occ. eigenvalues -- -0.51611 -0.50705 -0.48621 -0.48192 -0.47661 Alpha occ. eigenvalues -- -0.46709 -0.45564 -0.45191 -0.44680 -0.43991 Alpha occ. eigenvalues -- -0.42976 -0.42176 -0.41709 -0.41076 -0.40628 Alpha occ. eigenvalues -- -0.39912 -0.39327 -0.34076 -0.31545 Alpha virt. eigenvalues -- 0.01551 0.02029 0.09986 0.13659 0.13939 Alpha virt. eigenvalues -- 0.14074 0.14322 0.14599 0.15030 0.15182 Alpha virt. eigenvalues -- 0.15227 0.15565 0.15841 0.16103 0.16244 Alpha virt. eigenvalues -- 0.16464 0.16717 0.17031 0.17113 0.17426 Alpha virt. eigenvalues -- 0.17948 0.17999 0.18089 0.18416 0.18505 Alpha virt. eigenvalues -- 0.18667 0.18804 0.18993 0.19120 0.19287 Alpha virt. eigenvalues -- 0.19381 0.19445 0.19631 0.19740 0.19918 Alpha virt. eigenvalues -- 0.20170 0.20492 0.20596 0.20823 0.21141 Alpha virt. eigenvalues -- 0.21237 0.21400 0.21813 0.22504 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.56023 -1.40352 -1.34883 -1.25444 -1.20846 1 1 C 1S 0.16557 -0.28247 0.04290 0.30768 0.18348 2 1PX 0.04551 -0.03347 -0.02891 -0.02462 0.05606 3 1PY 0.01714 -0.03653 0.03746 0.05221 -0.03431 4 1PZ 0.03254 -0.04940 0.00962 0.04033 -0.00886 5 2 H 1S 0.05608 -0.09590 0.01802 0.11071 0.07327 6 3 H 1S 0.05160 -0.09314 0.00990 0.11002 0.07187 7 4 C 1S 0.14227 -0.27808 0.14985 0.35174 -0.03827 8 1PX 0.04324 -0.05629 0.02670 0.02972 -0.00904 9 1PY -0.00690 0.01253 0.03510 -0.01924 -0.06609 10 1PZ -0.00932 0.02321 -0.00960 -0.03787 -0.02459 11 5 H 1S 0.06382 -0.11179 0.04961 0.12512 -0.02286 12 6 H 1S 0.03992 -0.08850 0.05198 0.12959 -0.01368 13 7 C 1S 0.14648 -0.22123 0.24903 0.17096 -0.19053 14 1PX 0.03046 -0.00302 0.04440 -0.06858 -0.03207 15 1PY -0.03420 0.05904 -0.01473 -0.07024 -0.00177 16 1PZ 0.00722 -0.00819 0.00800 -0.00162 -0.01862 17 8 H 1S 0.05123 -0.07697 0.09420 0.06145 -0.06537 18 9 H 1S 0.04605 -0.07142 0.09121 0.05510 -0.07712 19 10 C 1S 0.22856 -0.14290 0.30540 -0.11432 -0.18967 20 1PX 0.00684 0.06523 0.00480 -0.09626 0.03984 21 1PY -0.02937 0.02982 0.07684 -0.03831 -0.01636 22 1PZ -0.00722 0.00056 -0.02704 -0.00251 -0.02486 23 11 H 1S 0.15226 -0.06645 0.09226 -0.05585 -0.02323 24 12 H 1S 0.11643 -0.06622 0.08716 -0.05690 -0.10661 25 13 C 1S 0.14411 0.02016 0.37775 -0.26372 -0.06014 26 1PX 0.00659 0.05015 0.02982 -0.04214 0.05805 27 1PY -0.04432 0.00508 -0.06292 0.03280 0.01894 28 1PZ 0.00052 -0.00701 -0.00201 -0.00193 -0.01808 29 14 H 1S 0.04429 0.00172 0.12773 -0.08986 -0.03060 30 15 H 1S 0.05197 0.00688 0.14175 -0.09403 -0.01809 31 16 C 1S 0.15043 0.15406 0.35436 -0.22286 0.10485 32 1PX -0.02305 0.01560 -0.06667 0.07164 0.02583 33 1PY -0.03544 -0.04111 -0.02407 -0.00790 -0.02834 34 1PZ -0.01673 -0.02554 -0.03768 0.01197 -0.04350 35 17 H 1S 0.04452 0.05443 0.11986 -0.07287 0.04398 36 18 H 1S 0.06391 0.06808 0.11777 -0.06520 0.01811 37 19 C 1S 0.20072 0.24769 0.26728 -0.06249 0.22790 38 1PX -0.00692 0.05211 -0.00749 0.08385 0.03549 39 1PY -0.01884 -0.01913 0.07001 -0.06427 -0.00355 40 1PZ 0.03117 0.02197 0.03712 -0.03421 -0.01537 41 20 H 1S 0.15297 0.10198 0.06404 -0.05212 0.07628 42 21 H 1S 0.06781 0.07870 0.10684 -0.03536 0.09066 43 22 C 1S 0.14428 0.29611 0.12748 0.23557 0.19939 44 1PX -0.03077 -0.02261 -0.03116 0.05093 -0.04605 45 1PY -0.00563 -0.01066 0.03440 -0.03940 0.02134 46 1PZ 0.02961 0.05920 0.01071 0.05873 -0.01575 47 23 H 1S 0.06378 0.11461 0.03170 0.08579 0.08957 48 24 H 1S 0.04238 0.09649 0.05035 0.08315 0.07622 49 25 C 1S 0.12759 0.30395 0.03683 0.37424 -0.02979 50 1PX -0.04262 -0.07005 -0.00305 -0.04431 0.00978 51 1PY -0.00180 0.00104 0.02340 -0.00609 0.03362 52 1PZ -0.00066 -0.00524 -0.02471 0.00295 -0.07929 53 26 H 1S 0.04176 0.10382 0.00906 0.13870 -0.00802 54 27 H 1S 0.04076 0.10351 0.01775 0.13527 -0.01375 55 28 C 1S 0.17362 0.29268 -0.07099 0.26812 -0.26162 56 1PX -0.04173 -0.00663 0.04265 0.06368 0.05168 57 1PY -0.00037 0.01377 0.02911 0.02268 0.01684 58 1PZ -0.03658 -0.06531 0.00029 -0.05851 -0.01609 59 29 H 1S 0.05250 0.09354 -0.02859 0.09674 -0.10221 60 30 H 1S 0.07261 0.11004 -0.01645 0.08539 -0.11061 61 31 C 1S 0.32245 0.22006 -0.24753 -0.02926 -0.22154 62 1PX -0.05502 0.07213 0.05955 0.12580 -0.00559 63 1PY 0.01716 0.02856 0.02940 0.02241 -0.04829 64 1PZ -0.02137 -0.01477 0.00372 0.01260 -0.16004 65 32 C 1S 0.26472 0.12718 -0.22723 -0.09099 0.20995 66 1PX -0.04707 0.05126 0.05248 0.06419 -0.09350 67 1PY 0.04837 0.03570 -0.00794 -0.00095 -0.00985 68 1PZ 0.05404 0.03422 -0.04879 -0.00931 -0.09292 69 33 C 1S 0.30079 0.00739 -0.22735 -0.16552 -0.34972 70 1PX -0.01587 0.09669 -0.00944 0.03889 -0.02659 71 1PY -0.00130 -0.00096 0.03390 0.00458 -0.01306 72 1PZ -0.09048 -0.00474 0.06057 0.03808 0.00414 73 34 C 1S 0.24606 -0.06146 -0.20685 -0.10301 0.39103 74 1PX 0.00880 0.07378 -0.02778 -0.03939 -0.00591 75 1PY 0.04214 -0.01321 -0.00814 -0.00716 0.01849 76 1PZ 0.07627 -0.02154 -0.05812 -0.03109 0.02694 77 35 H 1S 0.07599 0.06253 -0.05802 -0.00238 0.08129 78 36 C 1S 0.32281 -0.20927 -0.15720 -0.10273 -0.13117 79 1PX 0.05583 0.04311 -0.07272 -0.09375 -0.08998 80 1PY 0.01142 -0.00883 0.03888 -0.00056 -0.04686 81 1PZ -0.06629 0.05931 0.02041 -0.01625 -0.10842 82 37 H 1S 0.08396 0.01058 -0.06222 -0.04340 -0.14272 83 38 C 1S 0.31936 -0.27078 -0.14250 0.02849 0.26759 84 1PX 0.04851 0.05206 -0.07895 -0.12798 0.02136 85 1PY 0.02894 -0.03353 0.03513 0.01843 -0.04910 86 1PZ 0.03980 -0.02801 -0.01634 -0.02876 -0.11413 87 39 H 1S 0.06348 -0.02124 -0.05583 -0.02207 0.14304 88 40 H 1S 0.10049 -0.09277 -0.02286 0.00078 -0.05890 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.14795 -1.08342 -1.07280 -0.92964 -0.92576 1 1 C 1S -0.09815 0.35208 -0.03876 -0.29848 0.18049 2 1PX -0.04653 -0.01965 0.10899 -0.05147 -0.10224 3 1PY 0.04021 -0.00924 -0.07077 0.07101 0.00944 4 1PZ -0.02684 0.00224 -0.02781 0.06199 0.01116 5 2 H 1S -0.01760 0.13792 -0.01205 -0.14302 0.06914 6 3 H 1S -0.04433 0.15046 -0.01724 -0.13542 0.10098 7 4 C 1S 0.11609 0.11624 -0.29917 0.26902 0.10498 8 1PX 0.00444 -0.02519 0.02289 -0.05166 -0.04669 9 1PY 0.09619 -0.12254 -0.01676 0.11585 -0.11924 10 1PZ -0.00761 -0.05322 0.00777 0.07377 -0.02164 11 5 H 1S 0.01560 0.03111 -0.11194 0.13844 0.05209 12 6 H 1S 0.05375 0.05457 -0.13379 0.13942 0.05911 13 7 C 1S 0.31231 -0.24120 -0.08503 0.13373 -0.22161 14 1PX 0.01362 -0.06613 0.11297 -0.16927 -0.00750 15 1PY 0.00340 -0.02633 0.05875 -0.03627 -0.01299 16 1PZ 0.00278 -0.02279 0.00080 0.01758 0.00204 17 8 H 1S 0.12442 -0.08429 -0.02987 0.04664 -0.09112 18 9 H 1S 0.12561 -0.10084 -0.03218 0.07974 -0.09177 19 10 C 1S 0.16456 -0.22763 0.20813 -0.29757 -0.03233 20 1PX -0.07155 0.08947 0.04134 -0.04360 0.09981 21 1PY 0.06820 0.03214 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41 20 H 1S 0.87206 42 21 H 1S 0.92345 43 22 C 1S 1.21622 44 1PX 0.96424 45 1PY 1.00420 46 1PZ 0.97367 47 23 H 1S 0.92228 48 24 H 1S 0.92309 49 25 C 1S 1.21309 50 1PX 0.97870 51 1PY 1.00973 52 1PZ 0.95342 53 26 H 1S 0.92297 54 27 H 1S 0.91956 55 28 C 1S 1.20439 56 1PX 0.92826 57 1PY 1.00527 58 1PZ 0.98323 59 29 H 1S 0.90921 60 30 H 1S 0.91097 61 31 C 1S 1.20388 62 1PX 0.95365 63 1PY 0.97107 64 1PZ 0.93602 65 32 C 1S 1.21694 66 1PX 0.95811 67 1PY 0.99913 68 1PZ 0.94778 69 33 C 1S 1.20787 70 1PX 0.92679 71 1PY 1.03172 72 1PZ 0.99125 73 34 C 1S 1.22012 74 1PX 0.91266 75 1PY 1.01135 76 1PZ 0.98893 77 35 H 1S 0.85695 78 36 C 1S 1.20622 79 1PX 0.96913 80 1PY 0.97828 81 1PZ 0.95771 82 37 H 1S 0.86933 83 38 C 1S 1.20711 84 1PX 0.95085 85 1PY 0.99599 86 1PZ 0.93758 87 39 H 1S 0.86523 88 40 H 1S 0.86144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.116503 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.910453 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.910548 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29 H 0.000000 0.000000 0.000000 0.000000 0.909207 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.910973 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 4.064624 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 4.121970 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.157630 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 4.133058 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.856951 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111337 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 37 H 0.869335 0.000000 0.000000 0.000000 38 C 0.000000 4.091542 0.000000 0.000000 39 H 0.000000 0.000000 0.865227 0.000000 40 H 0.000000 0.000000 0.000000 0.861443 Mulliken atomic charges: 1 1 C -0.116503 2 H 0.089547 3 H 0.089452 4 C -0.162268 5 H 0.082425 6 H 0.079621 7 C -0.156716 8 H 0.078722 9 H 0.077563 10 C -0.201417 11 H 0.119444 12 H 0.102336 13 C -0.161425 14 H 0.075134 15 H 0.075613 16 C -0.151485 17 H 0.076598 18 H 0.079816 19 C -0.205342 20 H 0.127942 21 H 0.076549 22 C -0.158325 23 H 0.077717 24 H 0.076915 25 C -0.154945 26 H 0.077030 27 H 0.080444 28 C -0.121144 29 H 0.090793 30 H 0.089027 31 C -0.064624 32 C -0.121970 33 C -0.157630 34 C -0.133058 35 H 0.143049 36 C -0.111337 37 H 0.130665 38 C -0.091542 39 H 0.134773 40 H 0.138557 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.062496 2 H 0.000000 3 H 0.000000 4 C -0.000222 5 H 0.000000 6 H 0.000000 7 C -0.000432 8 H 0.000000 9 H 0.000000 10 C 0.020364 11 H 0.000000 12 H 0.000000 13 C -0.010678 14 H 0.000000 15 H 0.000000 16 C 0.004929 17 H 0.000000 18 H 0.000000 19 C -0.000851 20 H 0.000000 21 H 0.000000 22 C -0.003693 23 H 0.000000 24 H 0.000000 25 C 0.002529 26 H 0.000000 27 H 0.000000 28 C 0.058675 29 H 0.000000 30 H 0.000000 31 C -0.064624 32 C 0.021079 33 C -0.026965 34 C 0.001715 35 H 0.000000 36 C 0.027220 37 H 0.000000 38 C -0.091542 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= 0.00000 Leave Link 601 at Fri Apr 17 13:05:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri Apr 17 13:05:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7789685831 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Apr 17 13:05:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 744 NPtTot= 93780 NUsed= 99037 NTot= 99069 NSgBfM= 102 102 102 102. Leave Link 302 at Fri Apr 17 13:05:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 17 13:05:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -232.352648565462 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Apr 17 13:05:14 2009, MaxMem= 157286400 cpu: 0.5 (Enter /apps/gaussian/g03_e01/g03/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 99036 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 15698290. IEnd= 153847 IEndB= 153847 NGot= 157286400 MDV= 143360055 LenX= 143360055 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -232.019985192285 DIIS: error= 5.05D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.019985192285 IErMin= 1 ErrMin= 5.05D-02 ErrMax= 5.05D-02 EMaxC= 1.00D-01 BMatC= 1.84D-01 BMatP= 1.84D-01 IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.239 Goal= None Shift= 0.000 GapD= 0.239 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.00D-02 MaxDP=1.50D-01 OVMax= 1.85D-01 Cycle 2 Pass 1 IDiag 1: E= -232.120354110002 Delta-E= -0.100368917717 Rises=F Damp=T DIIS: error= 5.89D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.120354110002 IErMin= 2 ErrMin= 5.89D-03 ErrMax= 5.89D-03 EMaxC= 1.00D-01 BMatC= 5.93D-03 BMatP= 1.84D-01 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.89D-02 Coeff-Com: 0.267D-01 0.973D+00 Coeff-En: 0.405D-01 0.960D+00 Coeff: 0.275D-01 0.972D+00 Gap= 0.249 Goal= None Shift= 0.000 RMSDP=2.17D-03 MaxDP=3.19D-02 DE=-1.00D-01 OVMax= 1.10D-01 Cycle 3 Pass 1 IDiag 1: E= -232.232980990976 Delta-E= -0.112626880973 Rises=F Damp=F DIIS: error= 3.74D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.232980990976 IErMin= 3 ErrMin= 3.74D-03 ErrMax= 3.74D-03 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 5.93D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02 Coeff-Com: -0.208D-01 0.312D+00 0.709D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.200D-01 0.300D+00 0.720D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=6.82D-04 MaxDP=8.42D-03 DE=-1.13D-01 OVMax= 2.53D-02 Cycle 4 Pass 1 IDiag 1: E= -232.233809865564 Delta-E= -0.000828874588 Rises=F Damp=F DIIS: error= 3.23D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.233809865564 IErMin= 4 ErrMin= 3.23D-03 ErrMax= 3.23D-03 EMaxC= 1.00D-01 BMatC= 7.47D-04 BMatP= 1.69D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.23D-02 Coeff-Com: -0.148D-01 0.122D+00 0.430D+00 0.462D+00 Coeff-En: 0.000D+00 0.000D+00 0.338D+00 0.662D+00 Coeff: -0.143D-01 0.118D+00 0.427D+00 0.469D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=3.61D-04 MaxDP=5.53D-03 DE=-8.29D-04 OVMax= 1.62D-02 Cycle 5 Pass 1 IDiag 1: E= -232.234623992866 Delta-E= -0.000814127303 Rises=F Damp=F DIIS: error= 9.01D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.234623992866 IErMin= 5 ErrMin= 9.01D-04 ErrMax= 9.01D-04 EMaxC= 1.00D-01 BMatC= 6.04D-05 BMatP= 7.47D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03 Coeff-Com: -0.412D-02 0.539D-02 0.759D-01 0.247D+00 0.676D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.643D-01 0.936D+00 Coeff: -0.408D-02 0.534D-02 0.752D-01 0.246D+00 0.678D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=8.24D-05 MaxDP=1.25D-03 DE=-8.14D-04 OVMax= 3.62D-03 Cycle 6 Pass 1 IDiag 1: E= -232.234693466983 Delta-E= -0.000069474117 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.234693466983 IErMin= 6 ErrMin= 3.08D-05 ErrMax= 3.08D-05 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 6.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.750D-03 0.201D-01 0.716D-01 0.214D+00 0.695D+00 Coeff: -0.113D-02 0.750D-03 0.201D-01 0.716D-01 0.214D+00 0.695D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=6.56D-06 MaxDP=1.61D-04 DE=-6.95D-05 OVMax= 2.66D-04 Cycle 7 Pass 1 IDiag 1: E= -232.234693584725 Delta-E= -0.000000117741 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -232.234693584725 IErMin= 7 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 8.97D-08 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-04-0.406D-03 0.343D-03 0.511D-02 0.258D-01 0.416D+00 Coeff-Com: 0.553D+00 Coeff: -0.430D-04-0.406D-03 0.343D-03 0.511D-02 0.258D-01 0.416D+00 Coeff: 0.553D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=7.45D-05 DE=-1.18D-07 OVMax= 1.23D-04 SCF Done: E(RB+HF-LYP) = -232.234693585 A.U. after 7 cycles Convg = 0.2804D-05 -V/T = 2.0096 S**2 = 0.0000 KE= 2.300228123470D+02 PE=-9.449641249540D+02 EE= 2.789276504393D+02 Leave Link 502 at Fri Apr 17 13:05:31 2009, MaxMem= 157286400 cpu: 12.9 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19112 -10.19059 -10.18757 -10.18651 -10.17932 Alpha occ. eigenvalues -- -10.17865 -0.84804 -0.74325 -0.73742 -0.60001 Alpha occ. eigenvalues -- -0.59674 -0.51989 -0.46198 -0.43726 -0.42311 Alpha occ. eigenvalues -- -0.41236 -0.36782 -0.34389 -0.32867 -0.24676 Alpha occ. eigenvalues -- -0.24052 Alpha virt. eigenvalues -- -0.00049 0.00432 0.09598 0.13704 0.14881 Alpha virt. eigenvalues -- 0.16231 0.17874 0.17955 0.19870 0.29900 Alpha virt. eigenvalues -- 0.30414 0.31707 0.33161 0.47467 0.52819 Alpha virt. eigenvalues -- 0.53914 0.54893 0.55841 0.59211 0.59754 Alpha virt. eigenvalues -- 0.59936 0.60401 0.61332 0.63124 0.64473 Alpha virt. eigenvalues -- 0.66836 0.67185 0.73929 0.83565 0.84005 Alpha virt. eigenvalues -- 0.85275 0.86444 0.87428 0.93596 0.93834 Alpha virt. eigenvalues -- 0.94568 0.96258 1.06156 1.07516 1.08890 Alpha virt. eigenvalues -- 1.13818 1.19931 1.30117 1.33876 1.39480 Alpha virt. eigenvalues -- 1.41298 1.51955 1.53474 1.54084 1.57078 Alpha virt. eigenvalues -- 1.77387 1.79428 1.79684 1.86348 1.95929 Alpha virt. eigenvalues -- 1.98538 2.06063 2.07075 2.14549 2.14825 Alpha virt. eigenvalues -- 2.15629 2.16880 2.32329 2.33398 2.34371 Alpha virt. eigenvalues -- 2.52933 2.56023 2.63204 2.69506 2.72480 Alpha virt. eigenvalues -- 2.72848 2.74103 2.75785 3.01280 3.38814 Alpha virt. eigenvalues -- 4.08570 4.12113 4.12916 4.32637 4.33856 Alpha virt. eigenvalues -- 4.64735 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19112 -10.19059 -10.18757 -10.18651 -10.17932 1 1 H 1S -0.00004 -0.00006 -0.00044 0.00006 -0.00001 2 2S 0.00048 -0.00081 0.00090 0.00056 0.00022 3 2 H 1S -0.00005 0.00003 0.00007 -0.00044 -0.00002 4 2S 0.00006 0.00092 0.00058 0.00099 0.00014 5 3 C 1S 0.02921 0.05497 -0.00221 0.99012 -0.02724 6 2S 0.00122 0.00223 -0.00040 0.04958 -0.00170 7 2PX 0.00006 0.00008 0.00004 -0.00024 0.00022 8 2PY 0.00008 0.00012 0.00000 -0.00005 -0.00002 9 2PZ 0.00019 0.00024 0.00003 -0.00007 -0.00013 10 3S 0.00056 0.00786 0.00418 -0.01886 0.00314 11 3PX 0.00030 -0.00317 -0.00217 0.00416 -0.00127 12 3PY -0.00024 -0.00134 -0.00059 0.00099 0.00015 13 3PZ -0.00075 -0.00283 -0.00095 0.00144 0.00067 14 4XX -0.00035 -0.00073 0.00000 -0.00929 0.00013 15 4YY -0.00038 -0.00074 -0.00008 -0.00941 0.00015 16 4ZZ -0.00043 -0.00087 0.00001 -0.00910 0.00003 17 4XY 0.00000 0.00003 0.00000 0.00003 0.00001 18 4XZ 0.00003 -0.00003 -0.00001 -0.00005 0.00007 19 4YZ -0.00004 -0.00010 0.00004 0.00018 -0.00004 20 4 C 1S 0.51222 0.84817 0.00558 -0.06259 0.00085 21 2S 0.02509 0.04270 0.00043 -0.00372 -0.00006 22 2PX 0.00021 -0.00028 0.00002 0.00000 0.00002 23 2PY 0.00002 0.00006 -0.00002 -0.00014 0.00001 24 2PZ 0.00011 0.00008 0.00001 -0.00035 -0.00004 25 3S -0.00262 -0.01989 -0.00471 0.00898 -0.00001 26 3PX -0.00151 0.00481 0.00197 -0.00202 -0.00003 27 3PY -0.00002 -0.00169 -0.00075 0.00151 -0.00001 28 3PZ -0.00030 -0.00286 -0.00163 0.00340 0.00008 29 4XX -0.00510 -0.00767 0.00006 0.00034 0.00000 30 4YY -0.00506 -0.00796 0.00000 0.00036 -0.00004 31 4ZZ -0.00499 -0.00776 -0.00001 0.00018 0.00005 32 4XY -0.00004 0.00000 0.00000 -0.00007 0.00001 33 4XZ -0.00009 0.00007 0.00001 -0.00008 0.00000 34 4YZ 0.00006 0.00011 0.00000 -0.00012 0.00004 35 5 C 1S 0.00044 0.00147 0.00131 0.03781 0.67449 36 2S -0.00015 0.00020 0.00013 0.00130 0.03353 37 2PX -0.00001 -0.00003 0.00004 -0.00022 0.00020 38 2PY 0.00003 0.00003 -0.00002 0.00006 0.00000 39 2PZ 0.00005 0.00002 0.00003 0.00024 -0.00001 40 3S 0.00122 -0.00431 -0.00403 0.00785 -0.00672 41 3PX -0.00007 0.00095 0.00040 0.00070 -0.00109 42 3PY -0.00021 0.00055 0.00066 -0.00106 0.00009 43 3PZ -0.00069 0.00246 0.00218 -0.00386 0.00043 44 4XX 0.00001 -0.00001 0.00006 -0.00077 -0.00654 45 4YY -0.00006 0.00004 0.00001 -0.00057 -0.00669 46 4ZZ 0.00000 0.00002 0.00004 -0.00060 -0.00653 47 4XY -0.00001 0.00002 0.00002 -0.00001 -0.00001 48 4XZ -0.00002 -0.00003 0.00005 0.00011 -0.00002 49 4YZ 0.00004 0.00002 -0.00001 -0.00002 0.00005 50 6 C 1S 0.84785 -0.51183 -0.07006 0.00331 0.00076 51 2S 0.04199 -0.02604 -0.00409 0.00026 -0.00004 52 2PX -0.00011 -0.00027 0.00022 -0.00002 0.00001 53 2PY 0.00003 -0.00006 -0.00012 -0.00004 0.00001 54 2PZ 0.00006 -0.00022 -0.00026 -0.00001 -0.00004 55 3S -0.01130 0.01625 0.00943 -0.00410 -0.00054 56 3PX 0.00037 0.00225 -0.00065 -0.00036 -0.00005 57 3PY -0.00071 0.00171 0.00158 -0.00065 -0.00012 58 3PZ -0.00169 0.00484 0.00412 -0.00211 -0.00021 59 4XX -0.00807 0.00436 0.00025 0.00005 0.00003 60 4YY -0.00817 0.00469 0.00043 0.00001 -0.00004 61 4ZZ -0.00801 0.00458 0.00039 0.00002 0.00004 62 4XY -0.00002 0.00003 0.00010 0.00001 -0.00003 63 4XZ -0.00002 -0.00006 0.00012 0.00005 -0.00003 64 4YZ 0.00009 -0.00005 -0.00004 0.00002 0.00002 65 7 H 1S -0.00023 -0.00044 -0.00007 0.00005 0.00000 66 2S 0.00120 0.00045 -0.00052 0.00069 0.00011 67 8 C 1S 0.00126 -0.00129 0.03515 0.00180 0.72712 68 2S -0.00003 -0.00025 0.00113 0.00014 0.03625 69 2PX -0.00002 -0.00002 0.00001 -0.00005 -0.00012 70 2PY 0.00004 -0.00001 0.00008 -0.00003 -0.00002 71 2PZ 0.00006 -0.00003 0.00033 0.00001 -0.00015 72 3S -0.00101 0.00454 0.00830 -0.00383 -0.00842 73 3PX -0.00064 0.00230 0.00211 -0.00163 0.00006 74 3PY 0.00005 -0.00043 -0.00105 0.00054 0.00028 75 3PZ 0.00025 -0.00147 -0.00359 0.00141 0.00129 76 4XX -0.00001 0.00001 -0.00059 0.00008 -0.00704 77 4YY -0.00004 -0.00006 -0.00055 0.00000 -0.00719 78 4ZZ 0.00003 -0.00002 -0.00073 0.00000 -0.00699 79 4XY -0.00002 0.00003 0.00001 0.00001 -0.00001 80 4XZ 0.00000 0.00002 -0.00011 0.00000 0.00000 81 4YZ 0.00003 0.00002 -0.00003 -0.00001 0.00006 82 9 H 1S 0.00001 -0.00008 -0.00006 0.00002 -0.00029 83 2S 0.00026 -0.00059 -0.00042 0.00082 0.00126 84 10 C 1S 0.05683 -0.04054 0.98972 0.00257 -0.02706 85 2S 0.00240 -0.00165 0.04952 -0.00015 -0.00175 86 2PX -0.00025 0.00012 0.00024 -0.00006 -0.00009 87 2PY 0.00009 -0.00004 -0.00002 -0.00001 -0.00005 88 2PZ 0.00015 -0.00006 0.00012 0.00000 -0.00026 89 3S 0.00400 -0.00665 -0.01922 0.00377 0.00401 90 3PX 0.00221 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0.00000 0.00000 88 2PZ 0.00055 0.00000 0.00052 0.00000 0.00000 89 3S 0.00008 0.00012 0.00155 -0.03075 0.20918 90 3PX -0.00001 -0.00004 -0.00011 0.00000 0.00000 91 3PY 0.00099 0.00001 0.00017 0.00000 0.00000 92 3PZ 0.00006 0.00031 0.00323 0.00000 0.00000 93 4XX -0.00001 0.00000 -0.00002 -0.00158 0.00124 94 4YY 0.00000 0.00000 0.00000 -0.00094 -0.01026 95 4ZZ 0.00001 0.00000 0.00000 -0.00129 -0.00327 96 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 98 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00018 100 2S 0.00000 0.00000 0.00002 0.00020 -0.00283 101 12 H 1S 0.00017 -0.00002 -0.00102 0.00000 -0.00022 102 2S 0.00003 -0.00101 -0.00505 0.00024 -0.00328 86 87 88 89 90 86 2PX 0.41341 87 2PY 0.00000 0.33895 88 2PZ 0.00000 0.00000 0.41675 89 3S 0.00000 0.00000 0.00000 0.22935 90 3PX 0.07458 0.00000 0.00000 0.00000 0.05031 91 3PY 0.00000 0.12121 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.07951 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00257 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00661 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00295 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00011 -0.00007 -0.00052 -0.00370 -0.00078 100 2S -0.00136 -0.00100 -0.00774 -0.01193 -0.00221 101 12 H 1S -0.00005 -0.00006 -0.00068 -0.00415 0.00013 102 2S -0.00086 -0.00083 -0.00968 -0.01393 -0.00002 91 92 93 94 95 91 3PY 0.14120 92 3PZ 0.00000 0.05447 93 4XX 0.00000 0.00000 0.00164 94 4YY 0.00000 0.00000 -0.00003 0.00096 95 4ZZ 0.00000 0.00000 -0.00026 0.00006 0.00124 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00037 -0.00146 -0.00002 0.00001 0.00008 100 2S -0.00102 -0.00757 -0.00051 0.00012 0.00082 101 12 H 1S -0.00006 -0.00233 -0.00001 0.00000 0.00007 102 2S -0.00074 -0.01062 -0.00003 0.00012 0.00011 96 97 98 99 100 96 4XY 0.00038 97 4XZ 0.00000 0.00115 98 4YZ 0.00000 0.00000 0.00066 99 11 H 1S 0.00000 0.00001 0.00002 0.21864 100 2S -0.00003 -0.00003 0.00009 0.11124 0.15016 101 12 H 1S 0.00000 0.00005 0.00001 0.00000 0.00000 102 2S 0.00001 0.00025 0.00002 0.00000 -0.00018 101 102 101 12 H 1S 0.21991 102 2S 0.11423 0.16039 Gross orbital populations: 1 1 1 H 1S 0.52721 2 2S 0.34600 3 2 H 1S 0.52930 4 2S 0.34282 5 3 C 1S 1.99186 6 2S 0.71016 7 2PX 0.74549 8 2PY 0.59252 9 2PZ 0.73447 10 3S 0.51264 11 3PX 0.25165 12 3PY 0.37936 13 3PZ 0.20179 14 4XX 0.00658 15 4YY -0.01893 16 4ZZ -0.00081 17 4XY 0.00532 18 4XZ 0.01177 19 4YZ 0.00570 20 4 C 1S 1.99186 21 2S 0.71039 22 2PX 0.75111 23 2PY 0.59629 24 2PZ 0.72317 25 3S 0.52505 26 3PX 0.19759 27 3PY 0.39002 28 3PZ 0.24174 29 4XX 0.00683 30 4YY -0.01962 31 4ZZ -0.00065 32 4XY 0.00560 33 4XZ 0.01223 34 4YZ 0.00501 35 5 C 1S 1.99187 36 2S 0.71361 37 2PX 0.77405 38 2PY 0.57634 39 2PZ 0.74708 40 3S 0.49254 41 3PX 0.17399 42 3PY 0.42030 43 3PZ 0.22364 44 4XX 0.00008 45 4YY -0.02296 46 4ZZ 0.01192 47 4XY 0.00658 48 4XZ 0.01126 49 4YZ 0.00302 50 6 C 1S 1.99186 51 2S 0.71033 52 2PX 0.74480 53 2PY 0.58992 54 2PZ 0.72857 55 3S 0.53043 56 3PX 0.18096 57 3PY 0.40109 58 3PZ 0.25390 59 4XX 0.00019 60 4YY -0.02014 61 4ZZ 0.00830 62 4XY 0.00648 63 4XZ 0.00996 64 4YZ 0.00419 65 7 H 1S 0.53739 66 2S 0.32771 67 8 C 1S 1.99187 68 2S 0.71389 69 2PX 0.76815 70 2PY 0.57599 71 2PZ 0.75700 72 3S 0.48908 73 3PX 0.20057 74 3PY 0.41447 75 3PZ 0.19556 76 4XX 0.00643 77 4YY -0.02306 78 4ZZ 0.00247 79 4XY 0.00460 80 4XZ 0.01481 81 4YZ 0.00478 82 9 H 1S 0.54031 83 2S 0.33253 84 10 C 1S 1.99187 85 2S 0.70966 86 2PX 0.73417 87 2PY 0.58346 88 2PZ 0.74898 89 3S 0.51486 90 3PX 0.23807 91 3PY 0.39949 92 3PZ 0.20030 93 4XX 0.01132 94 4YY -0.02128 95 4ZZ -0.00071 96 4XY 0.00324 97 4XZ 0.01078 98 4YZ 0.00597 99 11 H 1S 0.53792 100 2S 0.32922 101 12 H 1S 0.54009 102 2S 0.33236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.604789 0.000019 0.000626 0.003932 0.005657 -0.040518 2 H 0.000019 0.604850 0.355815 -0.040670 -0.046246 0.003969 3 C 0.000626 0.355815 4.867942 0.542386 0.553102 -0.030506 4 C 0.003932 -0.040670 0.542386 4.871879 -0.032515 0.536730 5 C 0.005657 -0.046246 0.553102 -0.032515 4.833178 -0.041055 6 C -0.040518 0.003969 -0.030506 0.536730 -0.041055 4.876354 7 H -0.000139 -0.004285 -0.042835 0.363008 0.004185 -0.042550 8 C -0.045546 0.005772 -0.034672 -0.039099 0.569134 -0.031686 9 H -0.000255 -0.007445 -0.045874 0.005117 0.359814 0.000551 10 C 0.356222 0.000766 -0.046994 -0.030949 -0.035881 0.542338 11 H -0.004530 -0.000156 0.004446 -0.043686 0.000689 0.362122 12 H -0.007044 -0.000270 0.006150 0.000484 -0.046752 0.005079 7 8 9 10 11 12 1 H -0.000139 -0.045546 -0.000255 0.356222 -0.004530 -0.007044 2 H -0.004285 0.005772 -0.007445 0.000766 -0.000156 -0.000270 3 C -0.042835 -0.034672 -0.045874 -0.046994 0.004446 0.006150 4 C 0.363008 -0.039099 0.005117 -0.030949 -0.043686 0.000484 5 C 0.004185 0.569134 0.359814 -0.035881 0.000689 -0.046752 6 C -0.042550 -0.031686 0.000551 0.542338 0.362122 0.005079 7 H 0.588138 0.000649 -0.000189 0.004176 -0.005082 0.000018 8 C 0.000649 4.816173 -0.046146 0.557836 0.004334 0.359872 9 H -0.000189 -0.046146 0.608292 0.006053 0.000017 -0.007102 10 C 0.004176 0.557836 0.006053 4.865266 -0.042099 -0.046553 11 H -0.005082 0.004334 0.000017 -0.042099 0.591278 -0.000187 12 H 0.000018 0.359872 -0.007102 -0.046553 -0.000187 0.608763 Mulliken atomic charges: 1 1 H 0.126787 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.127882 29 H 0.000000 30 H 0.000000 31 C -0.129586 32 C -0.136618 33 C -0.123310 34 C -0.140827 35 H 0.134908 36 C -0.116621 37 H 0.127168 38 C -0.130179 39 H 0.132854 40 H 0.127543 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C -0.001704 32 C -0.001711 33 C 0.003858 34 C -0.007973 35 H 0.000000 36 C 0.010922 37 H 0.000000 38 C -0.003392 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 715.8419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0145 Y= 0.0976 Z= 0.0439 Tot= 0.1080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7656 YY= -37.8456 ZZ= -31.9982 XY= -0.3619 XZ= -0.0985 YZ= 2.1217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1042 YY= -3.9758 ZZ= 1.8716 XY= -0.3619 XZ= -0.0985 YZ= 2.1217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.9765 YYY= 146.4695 ZZZ= -17.9960 XYY= 7.0705 XXY= 42.9505 XXZ= -6.2176 XZZ= 4.4553 YZZ= 41.4844 YYZ= -13.4540 XYZ= 0.9550 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.5720 YYYY= -447.0162 ZZZZ= -256.9098 XXXY= -13.1274 XXXZ= 0.6393 YYYX= -18.3965 YYYZ= 2.5463 ZZZX= 2.1751 ZZZY= -4.2087 XXYY= -120.2580 XXZZ= -88.2882 YYZZ= -111.0442 XXYZ= -0.0876 YYXZ= -1.6132 ZZXY= -3.4073 N-N= 2.037789685831D+02 E-N=-9.449643715360D+02 KE= 2.300228123470D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.19112 15.87644 2 (A)--O -10.19059 15.88476 3 (A)--O -10.18757 15.88129 4 (A)--O -10.18651 15.88072 5 (A)--O -10.17932 15.87246 6 (A)--O -10.17865 15.88472 7 (A)--O -0.84804 1.49068 8 (A)--O -0.74325 1.60411 9 (A)--O -0.73742 1.59764 10 (A)--O -0.60001 1.45995 11 (A)--O -0.59674 1.46150 12 (A)--O -0.51989 0.94712 13 (A)--O -0.46198 1.30625 14 (A)--O -0.43726 1.43689 15 (A)--O -0.42311 1.22747 16 (A)--O -0.41236 1.21664 17 (A)--O -0.36782 1.02895 18 (A)--O -0.34389 1.40476 19 (A)--O -0.32867 1.29364 20 (A)--O -0.24676 1.12315 21 (A)--O -0.24052 1.13226 22 (A)--V -0.00049 1.34294 23 (A)--V 0.00432 1.35594 24 (A)--V 0.09598 0.91922 25 (A)--V 0.13704 1.14690 26 (A)--V 0.14881 0.94560 27 (A)--V 0.16231 1.43874 28 (A)--V 0.17874 1.17937 29 (A)--V 0.17955 1.20005 30 (A)--V 0.19870 1.13732 31 (A)--V 0.29900 1.49256 32 (A)--V 0.30414 1.47109 33 (A)--V 0.31707 1.50447 34 (A)--V 0.33161 1.56638 35 (A)--V 0.47467 1.46550 36 (A)--V 0.52819 2.02352 37 (A)--V 0.53914 2.44763 38 (A)--V 0.54893 2.15032 39 (A)--V 0.55841 1.77139 40 (A)--V 0.59211 1.71253 41 (A)--V 0.59754 2.01237 42 (A)--V 0.59936 2.03828 43 (A)--V 0.60401 2.25109 44 (A)--V 0.61332 2.54280 45 (A)--V 0.63124 2.03302 46 (A)--V 0.64473 2.02957 47 (A)--V 0.66836 2.18914 48 (A)--V 0.67185 2.20777 49 (A)--V 0.73929 2.24204 50 (A)--V 0.83565 2.73664 51 (A)--V 0.84005 2.86238 52 (A)--V 0.85275 2.77624 53 (A)--V 0.86444 2.60781 54 (A)--V 0.87428 2.47827 55 (A)--V 0.93596 2.61490 56 (A)--V 0.93834 2.51178 57 (A)--V 0.94568 2.60994 58 (A)--V 0.96258 2.77619 59 (A)--V 1.06156 2.10028 60 (A)--V 1.07516 2.09136 61 (A)--V 1.08890 2.23621 62 (A)--V 1.13818 2.26565 63 (A)--V 1.19931 2.38743 64 (A)--V 1.30117 2.42423 65 (A)--V 1.33876 2.43021 66 (A)--V 1.39480 2.49213 67 (A)--V 1.41298 2.54566 68 (A)--V 1.51955 2.69983 69 (A)--V 1.53474 2.69568 70 (A)--V 1.54084 2.69759 71 (A)--V 1.57078 2.74859 72 (A)--V 1.77387 2.94725 73 (A)--V 1.79428 3.14853 74 (A)--V 1.79684 2.91897 75 (A)--V 1.86348 3.22077 76 (A)--V 1.95929 3.44397 77 (A)--V 1.98538 3.50457 78 (A)--V 2.06063 3.62957 79 (A)--V 2.07075 3.63356 80 (A)--V 2.14549 3.48846 81 (A)--V 2.14825 3.45576 82 (A)--V 2.15629 3.46054 83 (A)--V 2.16880 3.37839 84 (A)--V 2.32329 3.58311 85 (A)--V 2.33398 3.59849 86 (A)--V 2.34371 3.59955 87 (A)--V 2.52933 4.02147 88 (A)--V 2.56023 4.12099 89 (A)--V 2.63204 3.99154 90 (A)--V 2.69506 4.44509 91 (A)--V 2.72480 4.44284 92 (A)--V 2.72848 4.55055 93 (A)--V 2.74103 4.31578 94 (A)--V 2.75785 4.35907 95 (A)--V 3.01280 4.95076 96 (A)--V 3.38814 5.18546 97 (A)--V 4.08570 10.17690 98 (A)--V 4.12113 10.20844 99 (A)--V 4.12916 10.21671 100 (A)--V 4.32637 10.11020 101 (A)--V 4.33856 10.14252 102 (A)--V 4.64735 10.32176 Total kinetic energy from orbitals= 2.300228123470D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 17 13:05:32 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri Apr 17 13:05:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: VSTO-3G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.3286624371 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Apr 17 13:05:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Apr 17 13:05:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l402.exe) RHF-AM1 calculation of energy. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 15 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.665D+00 DiagD=T ESCF= 6.348500 Diff= 0.201D+01 RMSDP= 0.258D+00. It= 2 PL= 0.492D-01 DiagD=T ESCF= 1.716211 Diff=-0.463D+01 RMSDP= 0.678D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 1.358388 Diff=-0.358D+00 RMSDP= 0.295D-02. It= 4 PL= 0.756D-03 DiagD=F ESCF= 1.308979 Diff=-0.494D-01 RMSDP= 0.209D-03. It= 5 PL= 0.353D-03 DiagD=F ESCF= 1.322907 Diff= 0.139D-01 RMSDP= 0.842D-04. It= 6 PL= 0.173D-03 DiagD=F ESCF= 1.322869 Diff=-0.386D-04 RMSDP= 0.709D-04. It= 7 PL= 0.121D-04 DiagD=F ESCF= 1.322850 Diff=-0.183D-04 RMSDP= 0.427D-05. It= 8 PL= 0.439D-05 DiagD=F ESCF= 1.322859 Diff= 0.863D-05 RMSDP= 0.197D-05. It= 9 PL= 0.220D-05 DiagD=F ESCF= 1.322859 Diff=-0.191D-07 RMSDP= 0.198D-05. It= 10 PL= 0.556D-06 DiagD=F ESCF= 1.322859 Diff=-0.127D-07 RMSDP= 0.387D-06. It= 11 PL= 0.323D-06 DiagD=F ESCF= 1.322859 Diff= 0.457D-08 RMSDP= 0.272D-06. 3-point extrapolation. It= 12 PL= 0.190D-06 DiagD=F ESCF= 1.322859 Diff=-0.297D-09 RMSDP= 0.398D-06. It= 13 PL= 0.701D-06 DiagD=F ESCF= 1.322859 Diff=-0.817D-09 RMSDP= 0.439D-06. It= 14 PL= 0.310D-06 DiagD=F ESCF= 1.322859 Diff= 0.129D-08 RMSDP= 0.311D-06. It= 15 PL= 0.186D-06 DiagD=F ESCF= 1.322859 Diff=-0.382D-09 RMSDP= 0.537D-06. It= 16 PL= 0.254D-07 DiagD=F ESCF= 1.322859 Diff=-0.748D-09 RMSDP= 0.711D-07. Energy= 0.048615125801 NIter= 17. Dipole moment= -0.003339 0.042926 -0.008248 Leave Link 402 at Fri Apr 17 13:05:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.44543 -1.16293 -1.15040 -0.85288 -0.84905 Alpha occ. eigenvalues -- -0.65969 -0.59980 -0.56581 -0.52698 -0.51812 Alpha occ. eigenvalues -- -0.49711 -0.44174 -0.43172 -0.35615 -0.35084 Alpha virt. eigenvalues -- 0.01763 0.01993 0.10468 0.14827 0.15130 Alpha virt. eigenvalues -- 0.15318 0.15913 0.16879 0.17395 0.18796 Alpha virt. eigenvalues -- 0.19148 0.20320 0.20839 0.21127 0.22553 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.44543 -1.16293 -1.15040 -0.85288 -0.84905 1 1 H 1S 0.09572 -0.05059 0.17781 0.00653 0.22295 2 2 H 1S 0.09905 0.04530 -0.18097 -0.02788 0.22252 3 3 C 1S 0.37920 0.15810 -0.47574 -0.00190 0.38996 4 1PX -0.11478 0.05600 0.03830 0.10473 0.10196 5 1PY -0.01705 -0.06655 -0.01144 -0.10757 0.02751 6 1PZ -0.02618 -0.18146 -0.05891 -0.29935 0.03514 7 4 C 1S 0.35543 0.50385 -0.11020 0.35998 -0.18524 8 1PX -0.08549 -0.05533 -0.12105 0.18799 0.13383 9 1PY 0.03681 0.00438 -0.04898 0.01247 0.09736 10 1PZ 0.07010 -0.01857 -0.14446 0.05579 0.23977 11 5 C 1S 0.40150 -0.33036 -0.36110 -0.31361 -0.20415 12 1PX -0.02812 0.15508 -0.14925 -0.18735 0.28117 13 1PY -0.02651 -0.01308 0.00803 -0.01902 -0.02415 14 1PZ -0.11467 -0.01661 0.03461 -0.06299 -0.12244 15 6 C 1S 0.35275 0.37011 0.36025 -0.35124 -0.20780 16 1PX 0.02087 0.14542 -0.13249 0.19485 -0.25082 17 1PY 0.03899 -0.01031 0.02836 0.00229 0.07477 18 1PZ 0.10613 -0.00237 0.03751 0.06855 0.10494 19 7 H 1S 0.09304 0.18626 -0.04169 0.21307 -0.11485 20 8 C 1S 0.40032 -0.46979 0.14063 0.32694 -0.18213 21 1PX 0.09639 -0.04692 -0.13395 -0.17906 -0.15282 22 1PY -0.02023 -0.01095 -0.03488 -0.00022 -0.04956 23 1PZ -0.07119 -0.02889 -0.16094 -0.04870 -0.27411 24 9 H 1S 0.10841 -0.12634 -0.14031 -0.18779 -0.12494 25 10 C 1S 0.37395 -0.11701 0.49030 -0.02166 0.39176 26 1PX 0.10613 0.06517 0.03426 -0.11274 -0.10961 27 1PY -0.00248 -0.06023 -0.02231 0.10132 0.01719 28 1PZ 0.05432 -0.18378 -0.03013 0.29666 -0.02043 29 11 H 1S 0.09265 0.13720 0.13627 -0.20711 -0.12820 30 12 H 1S 0.10771 -0.17906 0.05380 0.19664 -0.11214 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.65969 -0.59980 -0.56581 -0.52698 -0.51812 1 1 H 1S 0.23693 -0.24595 -0.00011 -0.07779 -0.33052 2 2 H 1S 0.23627 0.24918 0.00421 0.08839 0.33184 3 3 C 1S 0.04705 0.23754 -0.02898 -0.00559 -0.04577 4 1PX 0.30153 0.16426 -0.15834 0.07507 0.41967 5 1PY 0.06485 0.08462 0.12967 0.06932 0.13758 6 1PZ 0.12030 0.03349 0.35859 0.11485 0.10346 7 4 C 1S 0.04656 -0.21749 0.00850 -0.05012 -0.01193 8 1PX 0.24026 -0.16346 -0.26106 0.37887 0.02527 9 1PY -0.08723 0.09306 -0.12976 -0.11735 -0.03107 10 1PZ -0.19319 0.11677 -0.30871 -0.21132 -0.17445 11 5 C 1S 0.03221 -0.23927 0.01052 0.02886 -0.05957 12 1PX 0.09277 -0.03264 0.37104 -0.15907 -0.03175 13 1PY 0.09218 -0.02330 -0.00301 -0.04532 0.11002 14 1PZ 0.31787 -0.21011 -0.10511 -0.30665 0.27835 15 6 C 1S 0.04246 0.21865 -0.00488 -0.03717 0.03965 16 1PX -0.05652 -0.01415 0.40685 -0.17598 -0.01993 17 1PY -0.09958 -0.08192 -0.08462 -0.10241 0.12565 18 1PZ -0.29639 -0.19367 -0.05321 -0.29500 0.30738 19 7 H 1S 0.23064 -0.27053 0.01702 0.31856 0.09425 20 8 C 1S 0.03297 0.23731 -0.00088 0.05522 0.03294 21 1PX -0.27775 -0.17814 -0.21288 0.35417 0.01596 22 1PY 0.07005 0.02891 -0.04146 -0.05003 -0.03648 23 1PZ 0.18801 0.13170 -0.32504 -0.22048 -0.14409 24 9 H 1S 0.23938 -0.27509 -0.01753 -0.24482 0.19305 25 10 C 1S 0.05026 -0.24016 -0.01241 0.00586 0.04445 26 1PX -0.31441 0.15143 -0.11586 0.06957 0.43227 27 1PY 0.01989 -0.03379 0.12764 0.02219 -0.05360 28 1PZ -0.09958 0.09374 0.37338 0.11140 0.12127 29 11 H 1S 0.22752 0.26315 -0.00626 0.24543 -0.23158 30 12 H 1S 0.23881 0.28162 -0.03624 -0.29474 -0.06776 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.49711 -0.44174 -0.43172 -0.35615 -0.35084 1 1 H 1S 0.11444 -0.02988 -0.30917 -0.00449 -0.01538 2 2 H 1S 0.06498 -0.01227 -0.31384 0.01295 0.03447 3 3 C 1S -0.00658 0.00222 -0.01829 0.00431 0.01095 4 1PX 0.02203 0.13371 -0.31672 0.04110 0.10188 5 1PY 0.37427 -0.10651 0.00865 -0.17545 -0.49202 6 1PZ -0.13659 -0.30661 -0.09770 0.05804 0.21951 7 4 C 1S 0.00704 -0.01367 0.00118 0.00474 -0.02307 8 1PX -0.07198 -0.07089 0.30270 -0.04666 -0.01450 9 1PY 0.33919 0.15036 0.11763 -0.51899 -0.12056 10 1PZ -0.16186 0.27281 0.05606 0.24834 0.03604 11 5 C 1S 0.00267 0.01188 0.01311 -0.01827 -0.01993 12 1PX -0.10054 -0.09967 0.33350 -0.01827 -0.00566 13 1PY 0.38773 0.06188 0.14050 0.37133 -0.40625 14 1PZ -0.12539 0.32065 0.04088 -0.07007 0.09363 15 6 C 1S -0.00708 0.01030 0.00221 0.01634 0.01988 16 1PX 0.13532 0.09627 -0.29257 -0.04935 0.06237 17 1PY 0.33915 -0.12072 0.12414 -0.37607 0.39161 18 1PZ -0.10636 -0.28348 -0.12601 0.16089 -0.14733 19 7 H 1S -0.05153 -0.25176 0.15908 -0.01667 -0.01523 20 8 C 1S -0.01299 -0.00984 0.00983 -0.00113 0.02486 21 1PX 0.11549 0.08980 -0.30977 0.03303 0.01851 22 1PY 0.40516 -0.07049 0.13336 0.53108 0.12622 23 1PZ -0.04138 -0.32886 -0.14163 -0.10523 -0.02957 24 9 H 1S -0.04112 0.29416 0.13852 -0.00023 -0.02267 25 10 C 1S 0.00284 -0.00253 -0.01775 -0.00330 -0.00602 26 1PX -0.04252 -0.07085 0.31614 0.03598 0.12497 27 1PY 0.38062 0.10736 0.08395 0.14052 0.52572 28 1PZ -0.14826 0.33512 0.06920 -0.04122 -0.13023 29 11 H 1S -0.04178 0.27370 0.13048 0.00248 0.00612 30 12 H 1S -0.04399 -0.27835 0.17271 0.00122 0.00999 16 17 18 19 20 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.01763 0.01993 0.10468 0.14827 0.15130 1 1 H 1S 0.01775 -0.00571 -0.08870 0.46648 0.02596 2 2 H 1S 0.03003 -0.01590 0.11341 -0.38068 0.19314 3 3 C 1S -0.00694 0.00626 -0.02197 0.21024 -0.01856 4 1PX -0.08311 0.03692 -0.12061 0.20057 -0.27661 5 1PY 0.49485 -0.18442 0.34041 0.10779 -0.01467 6 1PZ -0.20964 0.06898 -0.15640 -0.02419 0.19426 7 4 C 1S -0.01486 -0.01063 0.01625 -0.30421 -0.08973 8 1PX -0.00250 0.04324 -0.09632 0.18257 -0.20280 9 1PY -0.10291 0.52410 -0.34785 -0.05005 0.16503 10 1PZ 0.04060 -0.24316 0.12706 0.10762 0.21806 11 5 C 1S -0.00974 0.01595 0.00239 -0.10779 -0.06149 12 1PX 0.00555 0.00706 -0.07264 0.12440 -0.17282 13 1PY -0.41327 -0.36060 -0.40684 -0.05584 0.08349 14 1PZ 0.09911 0.07367 0.08184 0.05465 0.18762 15 6 C 1S -0.01336 0.01746 -0.01939 0.29877 0.06423 16 1PX -0.06057 -0.04260 -0.03410 0.17152 -0.20663 17 1PY -0.40141 -0.36535 0.35303 0.09943 0.08619 18 1PZ 0.15484 0.15643 -0.15390 0.11158 0.24488 19 7 H 1S 0.03373 -0.00327 0.03605 0.17783 0.40988 20 8 C 1S -0.01898 -0.00333 -0.00824 0.10777 0.09351 21 1PX -0.01697 0.02859 -0.04461 0.11491 -0.21793 22 1PY -0.11096 0.53492 0.40809 0.06868 0.01561 23 1PZ 0.02618 -0.10921 -0.12128 0.03712 0.19500 24 9 H 1S 0.03157 -0.02110 0.03597 0.03690 -0.11315 25 10 C 1S -0.00306 0.00075 0.00922 -0.27781 -0.13327 26 1PX 0.11911 -0.03592 -0.13641 0.17092 -0.14691 27 1PY 0.52134 -0.15757 -0.37151 -0.05883 0.12012 28 1PZ -0.13088 0.04429 0.07705 0.20465 0.20167 29 11 H 1S 0.02754 -0.02213 -0.01743 -0.09381 0.15569 30 12 H 1S 0.03429 -0.00063 -0.03191 -0.04732 -0.37312 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15318 0.15913 0.16879 0.17395 0.18796 1 1 H 1S 0.14828 0.34331 -0.18060 0.14643 -0.26913 2 2 H 1S 0.01488 0.39718 -0.21831 -0.10006 -0.26962 3 3 C 1S -0.22607 -0.20108 0.38605 0.06762 -0.09041 4 1PX 0.10097 -0.21206 -0.08315 -0.06039 0.40018 5 1PY 0.12551 -0.12758 -0.02006 0.09889 0.09444 6 1PZ 0.15290 -0.08484 -0.00402 0.22741 0.10299 7 4 C 1S 0.19708 -0.07015 -0.24638 0.30857 0.01305 8 1PX 0.11875 -0.09837 -0.20250 -0.08061 -0.08655 9 1PY 0.04203 0.06692 -0.04223 -0.03246 0.07895 10 1PZ 0.21112 0.04640 -0.14196 -0.09861 0.18876 11 5 C 1S 0.18239 -0.15053 -0.23550 -0.38463 0.03211 12 1PX 0.16692 -0.02196 -0.20332 0.18048 0.07342 13 1PY -0.00292 -0.02992 0.02352 -0.01282 -0.07980 14 1PZ 0.19743 -0.26612 0.08066 0.04881 -0.29739 15 6 C 1S -0.22120 -0.10797 -0.26932 -0.27535 -0.02409 16 1PX 0.13129 -0.01074 0.24322 -0.14695 -0.03198 17 1PY 0.10993 0.03630 -0.01604 0.00717 0.12823 18 1PZ 0.19708 0.08470 0.00662 -0.01942 0.33237 19 7 H 1S -0.13068 0.17636 0.24742 -0.24038 0.14973 20 8 C 1S -0.17598 -0.11431 -0.17861 0.41872 0.06368 21 1PX 0.15833 0.14962 0.14826 0.12111 0.02578 22 1PY 0.07465 -0.04782 0.04836 0.03833 -0.04830 23 1PZ 0.14518 -0.20808 0.19610 0.10093 -0.18715 24 9 H 1S -0.37660 0.37481 0.14477 0.22429 0.21312 25 10 C 1S 0.11853 -0.19698 0.36672 -0.08983 -0.09031 26 1PX 0.19850 0.20428 0.10038 0.15224 -0.38715 27 1PY -0.04237 -0.06260 -0.03098 -0.09142 0.03477 28 1PZ 0.21061 0.01350 0.02613 -0.19455 -0.16381 29 11 H 1S 0.43700 0.17477 0.25618 0.17119 0.29373 30 12 H 1S 0.16944 0.33369 0.12320 -0.29824 0.07404 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.19148 0.20320 0.20839 0.21127 0.22553 1 1 H 1S 0.02392 -0.18961 -0.07443 -0.11570 -0.12995 2 2 H 1S 0.07139 0.17891 -0.07142 0.14493 0.13118 3 3 C 1S 0.01521 -0.21051 0.04057 -0.15170 0.15183 4 1PX -0.04889 -0.16392 -0.10477 0.09173 -0.30216 5 1PY -0.05663 0.06511 0.13119 -0.13209 -0.08189 6 1PZ -0.11577 0.17772 0.35640 -0.36739 -0.13728 7 4 C 1S -0.04256 -0.10667 0.22226 -0.09093 -0.13737 8 1PX 0.37432 0.33482 0.15975 -0.12663 0.25013 9 1PY -0.11914 0.14711 0.02669 -0.04921 -0.11432 10 1PZ -0.21121 0.40165 0.07511 -0.11017 -0.23064 11 5 C 1S 0.05940 -0.17239 -0.25680 -0.04404 -0.13481 12 1PX -0.19665 0.11963 -0.18734 0.52789 0.09137 13 1PY -0.06667 -0.02236 -0.01678 -0.02937 0.08704 14 1PZ -0.30972 -0.03451 -0.04219 -0.15120 0.34023 15 6 C 1S 0.04121 0.13047 0.22180 0.04914 0.12139 16 1PX 0.16690 0.50379 -0.24504 -0.13310 0.05369 17 1PY 0.09820 -0.10086 0.02594 0.02809 0.11886 18 1PZ 0.29379 -0.10441 -0.01825 0.00527 0.32824 19 7 H 1S -0.32126 0.08532 -0.19226 0.07053 -0.15275 20 8 C 1S -0.09625 0.15277 -0.24141 0.08198 0.15157 21 1PX -0.36765 0.08929 0.26041 0.28026 0.28001 22 1PY 0.06266 0.03155 0.01205 0.07728 -0.06808 23 1PZ 0.21645 0.10447 0.13439 0.42673 -0.22002 24 9 H 1S 0.23508 0.12184 0.21903 0.06269 -0.15940 25 10 C 1S 0.03705 0.20996 0.03792 0.14498 -0.15129 26 1PX 0.02929 -0.02427 -0.19845 -0.13188 -0.31721 27 1PY 0.03225 -0.06460 0.14509 0.09430 0.02456 28 1PZ 0.13403 -0.21281 0.39915 0.27748 -0.11797 29 11 H 1S 0.23890 -0.10717 -0.18242 -0.03984 0.15907 30 12 H 1S -0.27259 -0.09999 0.23277 -0.09734 0.14989 DENSITY MATRIX. 1 2 3 4 5 1 1 H 1S 0.86968 2 2 H 1S 0.01364 0.86999 3 3 C 1S 0.00715 0.55572 1.21862 4 1PX -0.00479 0.72929 0.06414 0.98923 5 1PY 0.00100 0.19781 0.00619 -0.00175 0.98691 6 1PZ -0.00145 0.26528 0.01237 0.02308 -0.02361 7 4 C 1S 0.04707 -0.05061 0.28945 -0.06798 -0.17385 8 1PX -0.07156 -0.01526 0.07888 0.10212 -0.02766 9 1PY -0.01125 -0.02444 0.18426 -0.10046 0.47258 10 1PZ -0.02051 -0.07475 0.44927 -0.06913 -0.45899 11 5 C 1S 0.04717 -0.04144 0.27841 -0.38290 0.07453 12 1PX -0.06849 -0.04123 0.35453 -0.33732 0.07518 13 1PY -0.01511 0.02020 -0.07809 0.02314 0.58540 14 1PZ -0.02106 0.04223 -0.30325 0.40015 -0.20436 15 6 C 1S -0.05128 0.04809 -0.01337 0.00524 0.00886 16 1PX 0.05817 0.06999 -0.03003 0.00598 0.02482 17 1PY -0.02262 -0.00726 -0.00032 -0.00937 0.00299 18 1PZ -0.04729 0.03118 -0.01310 -0.01529 0.01264 19 7 H 1S -0.02829 -0.02127 -0.04799 0.01445 0.01812 20 8 C 1S -0.04345 0.04609 -0.00949 0.02721 -0.00529 21 1PX 0.00723 0.06607 -0.02574 0.03347 0.00042 22 1PY 0.01944 -0.00718 -0.00082 0.00123 -0.00344 23 1PZ 0.06274 0.02622 -0.00613 0.02549 0.00016 24 9 H 1S -0.02724 -0.02467 -0.04675 0.05469 -0.01967 25 10 C 1S 0.55583 0.00714 -0.02662 0.01668 0.00295 26 1PX -0.74961 0.00448 -0.01611 0.01704 -0.05832 27 1PY 0.07604 0.00013 0.00153 0.04663 -0.29710 28 1PZ -0.27020 0.00139 -0.00643 0.00296 0.06840 29 11 H 1S -0.02109 -0.02931 0.04718 -0.00672 -0.03852 30 12 H 1S -0.02483 -0.02598 0.04679 -0.05909 -0.00073 6 7 8 9 10 6 1PZ 0.93954 7 4 C 1S -0.43162 1.21845 8 1PX -0.12024 0.04824 0.95855 9 1PY -0.46059 -0.02244 -0.00625 0.99326 10 1PZ -0.43054 -0.04330 -0.03423 -0.01781 0.94962 11 5 C 1S 0.28695 -0.01178 -0.00201 -0.00924 -0.02966 12 1PX 0.35664 -0.02184 0.00035 -0.01464 -0.04082 13 1PY -0.26087 0.00840 0.01272 0.00334 0.00147 14 1PZ -0.12615 0.02201 0.01580 0.02113 0.02637 15 6 C 1S 0.02728 0.27883 -0.45206 -0.03743 -0.14996 16 1PX 0.04298 0.44494 -0.55823 0.00409 -0.25816 17 1PY -0.00003 0.00396 0.02753 0.57384 -0.21549 18 1PZ 0.01213 0.16752 -0.26395 -0.21265 0.11659 19 7 H 1S 0.06781 0.57131 0.60089 -0.23237 -0.45568 20 8 C 1S -0.01443 -0.02451 0.01450 -0.00637 -0.00836 21 1PX -0.03668 -0.01151 -0.00250 -0.03425 -0.00280 22 1PY -0.00065 0.00677 -0.01494 -0.28655 0.14123 23 1PZ -0.00100 0.01091 -0.01717 0.04852 -0.03334 24 9 H 1S -0.03553 0.04610 0.01247 0.04751 0.05737 25 10 C 1S 0.00449 -0.01328 0.03253 0.00170 0.00836 26 1PX 0.03571 -0.02474 0.02966 0.00754 0.02301 27 1PY 0.11414 0.00651 -0.02430 0.00022 -0.00471 28 1PZ -0.05134 0.01798 -0.03514 0.00367 -0.00437 29 11 H 1S -0.05833 -0.04801 0.07042 0.01285 0.01758 30 12 H 1S 0.04949 0.00463 -0.00291 0.00111 0.00152 11 12 13 14 15 11 5 C 1S 1.20917 12 1PX 0.01618 0.93312 13 1PY 0.01450 0.00684 1.00384 14 1PZ 0.05818 0.01036 -0.00073 0.99044 15 6 C 1S -0.02629 0.00150 0.00296 0.01787 1.22233 16 1PX -0.00488 -0.02142 -0.05567 0.02187 -0.00955 17 1PY -0.00387 0.02400 -0.29668 0.07015 -0.02170 18 1PZ -0.01793 -0.00244 0.12267 -0.01538 -0.06015 19 7 H 1S 0.04597 0.05374 0.00742 -0.05134 -0.04847 20 8 C 1S 0.28639 -0.45393 -0.04261 -0.15460 -0.01191 21 1PX 0.45396 -0.55956 -0.03893 -0.23300 0.00225 22 1PY 0.00736 -0.02036 0.64632 -0.12047 0.00885 23 1PZ 0.16057 -0.24486 -0.13092 0.06403 0.03083 24 9 H 1S 0.56153 0.15399 0.19191 0.75903 0.00577 25 10 C 1S -0.01008 0.02413 0.00213 0.01104 0.28481 26 1PX -0.00967 0.01167 -0.00042 -0.01484 0.34900 27 1PY -0.00815 0.00376 -0.00343 -0.00038 -0.13827 28 1PZ -0.02667 0.04778 0.00390 0.01634 -0.28633 29 11 H 1S 0.00729 -0.00009 -0.00072 -0.00548 0.56886 30 12 H 1S -0.04346 0.06208 0.01346 0.02015 0.04709 16 17 18 19 20 16 1PX 0.91962 17 1PY 0.01212 0.99577 18 1PZ 0.01125 -0.00749 0.98645 19 7 H 1S -0.06645 0.00475 -0.03017 0.86514 20 8 C 1S 0.02173 -0.00886 -0.02117 0.00580 1.20662 21 1PX -0.00046 -0.00139 0.01892 0.00276 -0.05017 22 1PY -0.01204 0.00303 -0.00463 -0.00252 0.01123 23 1PZ -0.04127 0.02180 0.02818 -0.00242 0.03805 24 9 H 1S 0.00104 0.00047 0.00443 -0.02656 -0.04344 25 10 C 1S -0.35587 0.15518 0.29041 0.04634 0.28264 26 1PX -0.27749 0.28134 0.29537 0.04884 0.10193 27 1PY 0.24232 0.52394 -0.31542 -0.03324 0.10776 28 1PZ 0.32277 -0.28173 -0.11246 -0.04094 0.45891 29 11 H 1S -0.15859 -0.26292 -0.72955 -0.01902 0.04519 30 12 H 1S -0.05239 0.04221 0.03773 0.01370 0.56200 21 22 23 24 25 21 1PX 0.96708 22 1PY -0.00840 1.00077 23 1PZ -0.02934 -0.00878 0.95779 24 9 H 1S -0.06231 0.00633 -0.02285 0.87338 25 10 C 1S -0.08101 -0.10233 -0.46114 0.04785 1.22121 26 1PX 0.10074 0.06825 -0.17150 0.01344 -0.05834 27 1PY 0.01420 0.59082 -0.27358 0.00189 0.00139 28 1PZ -0.14294 -0.27925 -0.55603 0.07475 -0.03014 29 11 H 1S -0.01013 0.00303 -0.07149 0.01211 -0.04810 30 12 H 1S -0.60820 0.14750 0.49399 -0.02626 -0.04611 26 27 28 29 30 26 1PX 0.98401 27 1PY 0.01493 0.99093 28 1PZ 0.02129 -0.01822 0.93806 29 11 H 1S -0.05731 0.01195 0.04373 0.86791 30 12 H 1S -0.01764 -0.02338 -0.06072 -0.02667 0.87252 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.86968 2 2 H 1S 0.00000 0.86999 3 3 C 1S 0.00000 0.00000 1.21862 4 1PX 0.00000 0.00000 0.00000 0.98923 5 1PY 0.00000 0.00000 0.00000 0.00000 0.98691 6 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PZ 0.93954 7 4 C 1S 0.00000 1.21845 8 1PX 0.00000 0.00000 0.95855 9 1PY 0.00000 0.00000 0.00000 0.99326 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.94962 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.20917 12 1PX 0.00000 0.93312 13 1PY 0.00000 0.00000 1.00384 14 1PZ 0.00000 0.00000 0.00000 0.99044 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.22233 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 0.91962 17 1PY 0.00000 0.99577 18 1PZ 0.00000 0.00000 0.98645 19 7 H 1S 0.00000 0.00000 0.00000 0.86514 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.20662 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.96708 22 1PY 0.00000 1.00077 23 1PZ 0.00000 0.00000 0.95779 24 9 H 1S 0.00000 0.00000 0.00000 0.87338 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.22121 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.98401 27 1PY 0.00000 0.99093 28 1PZ 0.00000 0.00000 0.93806 29 11 H 1S 0.00000 0.00000 0.00000 0.86791 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87252 Gross orbital populations: 1 1 1 H 1S 0.86968 2 2 H 1S 0.86999 3 3 C 1S 1.21862 4 1PX 0.98923 5 1PY 0.98691 6 1PZ 0.93954 7 4 C 1S 1.21845 8 1PX 0.95855 9 1PY 0.99326 10 1PZ 0.94962 11 5 C 1S 1.20917 12 1PX 0.93312 13 1PY 1.00384 14 1PZ 0.99044 15 6 C 1S 1.22233 16 1PX 0.91962 17 1PY 0.99577 18 1PZ 0.98645 19 7 H 1S 0.86514 20 8 C 1S 1.20662 21 1PX 0.96708 22 1PY 1.00077 23 1PZ 0.95779 24 9 H 1S 0.87338 25 10 C 1S 1.22121 26 1PX 0.98401 27 1PY 0.99093 28 1PZ 0.93806 29 11 H 1S 0.86791 30 12 H 1S 0.87252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.869684 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.134299 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119882 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136563 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124176 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865136 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.132259 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873379 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.134201 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867915 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872516 Mulliken atomic charges: 1 1 H 0.130316 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.130010 29 H 0.000000 30 H 0.000000 31 C -0.134299 32 C -0.119882 33 C -0.136563 34 C -0.124176 35 H 0.134864 36 C -0.132259 37 H 0.126621 38 C -0.134201 39 H 0.132085 40 H 0.127484 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C -0.004289 32 C 0.014982 33 C -0.009942 34 C 0.007910 35 H 0.000000 36 C -0.004776 37 H 0.000000 38 C -0.003884 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 874.4014 Charge= -17.6897 electrons Dipole moment (field-independent basis, Debye): X= 12.5551 Y= 109.5901 Z= -17.7423 Tot= 111.7247 Quadrupole moment (field-independent basis, Debye-Ang): XX= -163.7005 YY= -206.0281 ZZ= -157.7318 XY= -10.2576 XZ= 2.7175 YZ= -9.6836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1197 YY= -30.2080 ZZ= 18.0883 XY= -10.2576 XZ= 2.7175 YZ= -9.6836 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 71.6563 YYY= 435.1497 ZZZ= -95.9223 XYY= 12.0264 XXY= 203.6626 XXZ= -31.5765 XZZ= 24.8622 YZZ= 195.3794 YYZ= 45.3932 XYZ= -2.5831 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -725.9299 YYYY= -982.6416 ZZZZ= -677.7033 XXXY= -63.8948 XXXZ= 15.7726 YYYX= -10.5228 YYYZ= -156.2285 ZZZX= 12.0926 ZZZY= -8.9885 XXYY= -353.8271 XXZZ= -234.1022 YYZZ= -349.4710 XXYZ= -7.1728 YYXZ= 5.0836 ZZXY= -25.0989 Leave Link 601 at Fri Apr 17 13:05:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.048615125801 ONIOM: gridpoint 2 method: high system: model energy: -232.234693584725 ONIOM: gridpoint 3 method: low system: real energy: 0.144798750326 ONIOM: extrapolated energy = -232.138509960200 ONIOM: calculating electric field derivatives. ONIOM: Dipole =-8.91025730D-02-3.18869373D-02 6.80711190D-02 ONIOM: Dipole moment (Debye): X= -0.2265 Y= -0.0810 Z= 0.1730 Tot= 0.2963 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri Apr 17 13:05:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-50-4-1\SP\ONIOM(B3LYP/6-31G(d):AM1/ZDO)\Mixed\C16H24\ALAS ORO\17-Apr-2009\0\\#p oniom(b3lyp/6-31g(d):am1) pop=full geom=connecti vity\\essai oniom 3 --- > calcul des orbitale en vue du cass\\0,1\C,0, -0.035089,1.010887,1.33042\H,0,0.365994,0.235394,0.711838\H,0,-0.93572 7,0.660481,1.789731\C,0,-0.323129,2.285691,0.484179\H,0,-0.70253,3.047 859,1.132295\H,0,-1.048587,2.060305,-0.269354\C,0,0.983896,2.798525,-0 .203538\H,0,1.332005,2.051805,-0.886275\H,0,0.772907,3.702462,-0.73578 1\C,0,2.093084,3.060075,0.850709\H,0,2.278899,2.141164,1.366436\H,0,1. 774786,3.806383,1.548284\C,0,3.415381,3.524574,0.15893\H,0,3.295725,4. 491963,-0.282365\H,0,3.670954,2.817601,-0.602497\C,0,4.543434,3.528876 ,1.220662\H,0,5.495493,3.727181,0.774388\H,0,4.367924,4.260174,1.98177 9\C,0,4.456281,2.127451,1.796023\H,0,3.479403,2.046995,2.225133\H,0,4. 574031,1.434144,0.989574\C,0,5.463634,1.714145,2.88783\H,0,5.108574,0. 758074,3.211499\H,0,6.456876,1.631187,2.498615\C,0,5.526159,2.646486,4 .124035\H,0,5.836259,2.016484,4.931399\H,0,6.221698,3.449776,3.998138\ C,0,4.176245,3.321927,4.394635\H,0,4.114326,3.568051,5.434101\H,0,4.12 3134,4.212585,3.804036\C,0,3.003688,2.488547,3.914278\C,0,2.97279,1.09 6362,3.761867\C,0,1.918003,3.272905,3.546773\C,0,1.938222,0.548655,2.9 6464\H,0,3.717611,0.472056,4.20951\C,0,0.91001,2.742444,2.788282\H,0,1 .880394,4.30175,3.83826\C,0,0.975169,1.418853,2.399498\H,0,1.893799,-0 .504464,2.780608\H,0,0.086018,3.353573,2.48421\\Version=EM64L-G03RevE. 01\State=1-A\HF=0.0486151\RMSD=2.804e-06\Thermal=0.\Dipole=-0.1101214, 0.0378776,0.0053192\PG=C01 [X(C16H24)]\\@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 0 minutes 44.7 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 03 at Fri Apr 17 13:05:47 2009.